UCSF

ZINC01545438

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.60 7.32 -39.65 3 1 1 28 186.363 10

Vendor Notes

Note Type Comments Provided By
Mp [°C] 186 - 188 Acros Organics
Melting_Point 186-188? Alfa-Aesar
Melting_Point 186-188° Alfa-Aesar
BP [°C] 247 - 249 Acros Organics
Melting_Point 27-31? Alfa-Aesar
Melting_Point 27-31° Alfa-Aesar
Mp [°C] 28 - 32 Acros Organics
Boiling_Point 64-66?/0.05mm Alfa-Aesar
Boiling_Point 64-66°/0.05mm Alfa-Aesar
Hazard C: Corrosive Acros Organics
Hazard C: Corrosive; N: Dangerous for the environment Acros Organics
PUBCHEM_PATENT_ID EP0519406A3; EP0747383A2; EP0747383A3; EP0801069A1; EP0804441A1; EP0806426A1; US4272413; US4328328; US5536425; WO1993025557A1; WO1996022296A1; WO1998045300A1 IBM Patent Data
PUBCHEM_PATENT_ID EP0519406A3; EP0747383A2; EP0747383A3; EP0801069A1; EP0804441A1; EP0806426A1; US4920228; US5096949; US5453539; US5536425; US5618319; WO1993025557A1; WO1998045300A1 IBM Patent Data
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H314: Causes severe skin burns and eye damage; H410: Very toxic to aquatic life with long lasting effects Acros Organics
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H302: Harmful if swallowed; H335: May cause respiratory irritation; H319: Causes serious eye irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P260: Do not breathe dust/fume/gas/mist/vapors/spray; P264: Wash face, hands and any exposed skin thoroughly after handling; P305 + P351 + P338: IF IN EYES: Rinse cautiously Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R34: Causes burns.; R50/53: Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Acros Organics
R phrase R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )